#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:08:13 +0300 (Fri, 05 May 2023) $
#$Revision: 283428 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/23/7062303.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7062303
loop_
_publ_author_name
'Zhang, Mei'
'Lu, Liping'
'Yang, Guoliang'
'Mo, Xiaofeng'
'Luo, Shunyin'
'Irfan, Majeed'
'Zeng, Zhuo'
_publ_section_title
;
 Straightforward intra/intermolecular cyclization to AIE-active cyclic
 TPE: selectively distinguishing benzaldehyde and a temperature sensor
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5915
_journal_page_last               5921
_journal_paper_doi               10.1039/D3NJ00390F
_journal_volume                  47
_journal_year                    2023
_chemical_absolute_configuration unk
_chemical_formula_sum            'C70 H46 F24 O6'
_chemical_formula_weight         1439.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2022-10-14 deposited with the CCDC.	2023-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.082(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.274(3)
_cell_length_b                   9.8162(8)
_cell_length_c                   25.246(2)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      54.347
_cell_measurement_theta_min      5.930
_cell_volume                     6146.8(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            44874
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.592
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
; 
 Flack x determined using 3502 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         11058
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0543P)²+1.3108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1182
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_full    0.854
_reflns_Friedel_fraction_max     0.835
_reflns_number_gt                9154
_reflns_number_total             11058
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj00390f2.cif
_cod_data_source_block           mo_d8v21928_0m
_cod_depositor_comments
'Adding full bibliography for 7062302--7062303.cif.'
_cod_original_cell_volume        6146.8(9)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7062303
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.985
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.53678(17) 0.8009(4) 0.09701(19) 0.0738(12) Uani 1 1 d . . . . .
F2 F 0.52854(14) 0.7241(3) 0.17204(15) 0.0498(8) Uani 1 1 d . . . . .
F3 F 0.57757(16) 1.0160(4) 0.14779(18) 0.0646(10) Uani 1 1 d . . . . .
F4 F 0.52701(11) 1.0506(3) 0.18440(13) 0.0403(7) Uani 1 1 d . . . . .
F5 F 0.62794(15) 0.8014(4) 0.2398(2) 0.0694(10) Uani 1 1 d . . . . .
F6 F 0.64196(14) 1.0154(4) 0.26225(18) 0.0649(10) Uani 1 1 d . . . . .
F7 F 0.64480(12) 0.8623(3) 0.34928(17) 0.0639(10) Uani 1 1 d . . . . .
F8 F 0.58528(12) 1.0241(3) 0.31201(14) 0.0453(7) Uani 1 1 d . . . . .
F9 F 0.54529(12) 0.5267(3) 0.43549(13) 0.0454(8) Uani 1 1 d . . . . .
F10 F 0.53025(12) 0.7429(3) 0.42674(12) 0.0427(7) Uani 1 1 d . . . . .
F11 F 0.45028(13) 0.4971(3) 0.43866(13) 0.0480(8) Uani 1 1 d . . . . .
F12 F 0.44880(12) 0.7170(3) 0.44414(13) 0.0456(8) Uani 1 1 d . . . . .
F13 F 0.54803(14) 0.4834(3) 0.54168(14) 0.0558(9) Uani 1 1 d . . . . .
F14 F 0.55653(12) 0.7039(4) 0.54601(13) 0.0532(9) Uani 1 1 d . . . . .
F15 F 0.45568(12) 0.5179(4) 0.54709(13) 0.0524(8) Uani 1 1 d . . . . .
F16 F 0.47338(14) 0.7319(3) 0.56180(13) 0.0554(9) Uani 1 1 d . . . . .
F17 F 0.36262(11) 0.7837(3) 0.69336(14) 0.0453(7) Uani 1 1 d . . . . .
F18 F 0.38685(12) 0.9967(3) 0.71328(14) 0.0436(7) Uani 1 1 d . . . . .
F19 F 0.36183(12) 0.8879(3) 0.78738(15) 0.0478(8) Uani 1 1 d . . . . .
F20 F 0.41700(12) 0.7202(3) 0.81295(14) 0.0409(7) Uani 1 1 d . . . . .
F21 F 0.42861(13) 1.0270(3) 0.86990(14) 0.0471(8) Uani 1 1 d . . . . .
F22 F 0.47731(13) 1.0256(3) 0.82866(13) 0.0421(7) Uani 1 1 d . . . . .
F23 F 0.47904(14) 0.7842(3) 0.93145(15) 0.0515(8) Uani 1 1 d . . . . .
F24 F 0.52351(13) 0.9745(3) 0.95511(14) 0.0513(8) Uani 1 1 d . . . . .
O1 O 0.43468(13) 0.8919(3) 0.12903(14) 0.0355(8) Uani 1 1 d . . . . .
O2 O 0.50410(11) 0.8489(3) 0.24929(13) 0.0259(6) Uani 1 1 d . . . . .
O3 O 0.48753(11) 0.6389(3) 0.31338(13) 0.0275(7) Uani 1 1 d . . . . .
O4 O 0.50840(12) 0.5877(3) 0.66824(13) 0.0304(7) Uani 1 1 d . . . . .
O5 O 0.46199(11) 0.7006(3) 0.72586(14) 0.0280(7) Uani 1 1 d . . . . .
O6 O 0.51749(13) 0.7437(4) 0.84721(14) 0.0369(8) Uani 1 1 d . . . . .
C1 C 0.28597(17) 0.5052(4) 0.1420(2) 0.0260(9) Uani 1 1 d . . . . .
C2 C 0.31717(17) 0.5219(4) 0.1181(2) 0.0254(9) Uani 1 1 d . . . . .
C3 C 0.30343(18) 0.4632(4) 0.0569(2) 0.0267(9) Uani 1 1 d . . . . .
C4 C 0.3431(2) 0.3894(5) 0.0541(2) 0.0341(11) Uani 1 1 d . . . . .
H4 H 0.3779 0.3819 0.0898 0.041 Uiso 1 1 calc R U . . .
C5 C 0.3309(2) 0.3271(5) -0.0016(2) 0.0411(12) Uani 1 1 d . . . . .
H5 H 0.3577 0.2780 -0.0032 0.049 Uiso 1 1 calc R U . . .
C6 C 0.2802(2) 0.3369(6) -0.0537(2) 0.0425(13) Uani 1 1 d . . . . .
H6 H 0.2719 0.2925 -0.0908 0.051 Uiso 1 1 calc R U . . .
C7 C 0.2412(2) 0.4120(5) -0.0519(2) 0.0386(12) Uani 1 1 d . . . . .
H7 H 0.2066 0.4197 -0.0879 0.046 Uiso 1 1 calc R U . . .
C8 C 0.2528(2) 0.4757(5) 0.0025(2) 0.0337(11) Uani 1 1 d . . . . .
H8 H 0.2262 0.5284 0.0029 0.040 Uiso 1 1 calc R U . . .
C9 C 0.23535(18) 0.4211(5) 0.1114(2) 0.0284(10) Uani 1 1 d . . . . .
C10 C 0.23325(19) 0.2891(5) 0.0911(2) 0.0341(11) Uani 1 1 d . . . . .
H10 H 0.2638 0.2501 0.0940 0.041 Uiso 1 1 calc R U . . .
C11 C 0.1858(2) 0.2139(5) 0.0662(2) 0.0434(13) Uani 1 1 d . . . . .
H11 H 0.1845 0.1244 0.0522 0.052 Uiso 1 1 calc R U . . .
C12 C 0.1412(2) 0.2689(6) 0.0620(2) 0.0484(15) Uani 1 1 d . . . . .
H12 H 0.1097 0.2164 0.0464 0.058 Uiso 1 1 calc R U . . .
C13 C 0.1422(2) 0.4014(7) 0.0807(3) 0.0521(15) Uani 1 1 d . . . . .
H13 H 0.1111 0.4402 0.0766 0.063 Uiso 1 1 calc R U . . .
C14 C 0.1887(2) 0.4769(6) 0.1053(2) 0.0414(12) Uani 1 1 d . . . . .
H14 H 0.1893 0.5671 0.1182 0.050 Uiso 1 1 calc R U . . .
C15 C 0.29912(17) 0.5658(5) 0.2037(2) 0.0276(10) Uani 1 1 d . . . . .
C16 C 0.2990(2) 0.4804(6) 0.2475(2) 0.0416(12) Uani 1 1 d . . . . .
H16 H 0.2902 0.3878 0.2383 0.050 Uiso 1 1 calc R U . . .
C17 C 0.3120(2) 0.5328(7) 0.3055(3) 0.0491(14) Uani 1 1 d . . . . .
H17 H 0.3131 0.4746 0.3357 0.059 Uiso 1 1 calc R U . . .
C18 C 0.3230(2) 0.6674(6) 0.3183(2) 0.0471(14) Uani 1 1 d . . . . .
H18 H 0.3313 0.7017 0.3572 0.056 Uiso 1 1 calc R U . . .
C19 C 0.3221(2) 0.7539(6) 0.2750(2) 0.0417(12) Uani 1 1 d . . . . .
H19 H 0.3292 0.8473 0.2838 0.050 Uiso 1 1 calc R U . . .
C20 C 0.31049(18) 0.7019(5) 0.2180(2) 0.0335(11) Uani 1 1 d . . . . .
H20 H 0.3104 0.7608 0.1886 0.040 Uiso 1 1 calc R U . . .
C21 C 0.36906(17) 0.5991(4) 0.15280(19) 0.0257(9) Uani 1 1 d . . . . .
C22 C 0.37954(18) 0.7020(5) 0.1229(2) 0.0289(10) Uani 1 1 d . . . . .
H22 H 0.3554 0.7183 0.0800 0.035 Uiso 1 1 calc R U . . .
C23 C 0.42562(18) 0.7803(4) 0.1564(2) 0.0264(9) Uani 1 1 d . . . . .
C24 C 0.46188(16) 0.7583(4) 0.21990(19) 0.0231(9) Uani 1 1 d . . . . .
C25 C 0.45153(16) 0.6551(4) 0.25001(19) 0.0230(9) Uani 1 1 d . . . . .
C26 C 0.40583(16) 0.5746(4) 0.21554(19) 0.0234(9) Uani 1 1 d . . . . .
H26 H 0.3998 0.5019 0.2353 0.028 Uiso 1 1 calc R U . . .
C27 C 0.4600(2) 0.8645(6) 0.0957(2) 0.0468(14) Uani 1 1 d . . . . .
H27A H 0.4542 0.9423 0.0685 0.056 Uiso 1 1 calc R U . . .
H27B H 0.4426 0.7851 0.0688 0.056 Uiso 1 1 calc R U . . .
C28 C 0.5196(3) 0.8374(5) 0.1361(3) 0.0484(14) Uani 1 1 d . . . . .
C29 C 0.5569(2) 0.9543(5) 0.1784(3) 0.0440(13) Uani 1 1 d . . . . .
C30 C 0.6049(2) 0.9148(5) 0.2446(3) 0.0476(14) Uani 1 1 d . . . . .
C31 C 0.59579(19) 0.8989(5) 0.2993(3) 0.0399(12) Uani 1 1 d . . . . .
C32 C 0.55551(18) 0.7982(5) 0.2952(2) 0.0324(10) Uani 1 1 d . . . . .
H32A H 0.5615 0.7083 0.2831 0.039 Uiso 1 1 calc R U . . .
H32B H 0.5585 0.7900 0.3356 0.039 Uiso 1 1 calc R U . . .
C33 C 0.46388(19) 0.6033(5) 0.3479(2) 0.0335(11) Uani 1 1 d . . . . .
H33A H 0.4515 0.5084 0.3394 0.040 Uiso 1 1 calc R U . . .
H33B H 0.4327 0.6619 0.3359 0.040 Uiso 1 1 calc R U . . .
C34 C 0.50563(18) 0.6212(4) 0.4161(2) 0.0270(10) Uani 1 1 d . . . . .
C35 C 0.48127(18) 0.6092(4) 0.4570(2) 0.0264(10) Uani 1 1 d . . . . .
C36 C 0.52062(18) 0.6021(5) 0.5283(2) 0.0286(10) Uani 1 1 d . . . . .
C37 C 0.49623(18) 0.6088(5) 0.5693(2) 0.0293(10) Uani 1 1 d . . . . .
C38 C 0.53686(18) 0.5815(5) 0.6372(2) 0.0292(10) Uani 1 1 d . . . . .
H38A H 0.5531 0.4913 0.6424 0.035 Uiso 1 1 calc R U . . .
H38B H 0.5655 0.6501 0.6541 0.035 Uiso 1 1 calc R U . . .
C39 C 0.53984(16) 0.6004(4) 0.73216(19) 0.0233(9) Uani 1 1 d . . . . .
C40 C 0.51583(16) 0.6645(4) 0.76041(19) 0.0238(9) Uani 1 1 d . . . . .
C41 C 0.54655(18) 0.6836(4) 0.8245(2) 0.0262(9) Uani 1 1 d . . . . .
C42 C 0.59960(18) 0.6420(4) 0.86069(19) 0.0273(10) Uani 1 1 d . . . . .
H42 H 0.6197 0.6604 0.9038 0.033 Uiso 1 1 calc R U . . .
C43 C 0.62327(17) 0.5725(4) 0.83296(19) 0.0243(9) Uani 1 1 d . . . . .
C44 C 0.59160(17) 0.5506(4) 0.7680(2) 0.0248(9) Uani 1 1 d . . . . .
H44 H 0.6061 0.5006 0.7486 0.030 Uiso 1 1 calc R U . . .
C45 C 0.67918(18) 0.5148(4) 0.8722(2) 0.0251(9) Uani 1 1 d . . . . .
C46 C 0.71346(17) 0.4986(4) 0.8520(2) 0.0249(9) Uani 1 1 d . . . . .
C47 C 0.70323(17) 0.5521(4) 0.7910(2) 0.0269(10) Uani 1 1 d . . . . .
C48 C 0.69166(18) 0.6891(5) 0.7748(2) 0.0298(10) Uani 1 1 d . . . . .
H48 H 0.6908 0.7506 0.8028 0.036 Uiso 1 1 calc R U . . .
C49 C 0.68140(19) 0.7352(5) 0.7172(2) 0.0358(11) Uani 1 1 d . . . . .
H49 H 0.6734 0.8275 0.7064 0.043 Uiso 1 1 calc R U . . .
C50 C 0.6830(2) 0.6459(6) 0.6762(2) 0.0433(13) Uani 1 1 d . . . . .
H50 H 0.6758 0.6770 0.6373 0.052 Uiso 1 1 calc R U . . .
C51 C 0.6951(2) 0.5110(6) 0.6923(3) 0.0479(14) Uani 1 1 d . . . . .
H51 H 0.6962 0.4500 0.6642 0.058 Uiso 1 1 calc R U . . .
C52 C 0.7058(2) 0.4647(5) 0.7495(2) 0.0381(12) Uani 1 1 d . . . . .
H52 H 0.7149 0.3727 0.7604 0.046 Uiso 1 1 calc R U . . .
C53 C 0.76440(17) 0.4173(5) 0.8867(2) 0.0272(9) Uani 1 1 d . . . . .
C54 C 0.8124(2) 0.4704(6) 0.8967(2) 0.0392(12) Uani 1 1 d . . . . .
H54 H 0.8131 0.5600 0.8841 0.047 Uiso 1 1 calc R U . . .
C55 C 0.8591(2) 0.3938(6) 0.9250(3) 0.0486(14) Uani 1 1 d . . . . .
H55 H 0.8913 0.4319 0.9320 0.058 Uiso 1 1 calc R U . . .
C56 C 0.8586(2) 0.2624(6) 0.9430(2) 0.0436(13) Uani 1 1 d . . . . .
H56 H 0.8902 0.2096 0.9613 0.052 Uiso 1 1 calc R U . . .
C57 C 0.8120(2) 0.2084(5) 0.9341(2) 0.0395(12) Uani 1 1 d . . . . .
H57 H 0.8117 0.1187 0.9469 0.047 Uiso 1 1 calc R U . . .
C58 C 0.7654(2) 0.2849(5) 0.9065(2) 0.0351(11) Uani 1 1 d . . . . .
H58 H 0.7338 0.2466 0.9010 0.042 Uiso 1 1 calc R U . . .
C59 C 0.69524(18) 0.4676(4) 0.9366(2) 0.0256(9) Uani 1 1 d . . . . .
C60 C 0.74515(19) 0.4997(5) 0.9885(2) 0.0345(11) Uani 1 1 d . . . . .
H60 H 0.7684 0.5587 0.9844 0.041 Uiso 1 1 calc R U . . .
C61 C 0.7611(2) 0.4454(6) 1.0467(2) 0.0454(13) Uani 1 1 d . . . . .
H61 H 0.7952 0.4670 1.0816 0.054 Uiso 1 1 calc R U . . .
C62 C 0.7271(2) 0.3599(6) 1.0531(3) 0.0502(15) Uani 1 1 d . . . . .
H62 H 0.7383 0.3213 1.0922 0.060 Uiso 1 1 calc R U . . .
C63 C 0.6763(2) 0.3308(5) 1.0019(2) 0.0428(12) Uani 1 1 d . . . . .
H63 H 0.6529 0.2734 1.0064 0.051 Uiso 1 1 calc R U . . .
C64 C 0.6603(2) 0.3861(5) 0.9445(2) 0.0318(10) Uani 1 1 d . . . . .
H64 H 0.6254 0.3686 0.9101 0.038 Uiso 1 1 calc R U . . .
C65 C 0.45021(18) 0.8414(4) 0.7220(2) 0.0282(10) Uani 1 1 d . . . . .
H65A H 0.4405 0.8759 0.6809 0.034 Uiso 1 1 calc R U . . .
H65B H 0.4823 0.8907 0.7538 0.034 Uiso 1 1 calc R U . . .
C66 C 0.40419(18) 0.8668(4) 0.7317(2) 0.0311(10) Uani 1 1 d . . . . .
C67 C 0.41052(18) 0.8521(5) 0.7972(2) 0.0327(11) Uani 1 1 d . . . . .
C68 C 0.4543(2) 0.9437(5) 0.8512(2) 0.0333(10) Uani 1 1 d . . . . .
C69 C 0.5008(2) 0.8754(5) 0.9110(2) 0.0355(11) Uani 1 1 d . . . . .
C70 C 0.5447(2) 0.8124(6) 0.9044(2) 0.0386(12) Uani 1 1 d . . . . .
H70A H 0.5684 0.8828 0.9044 0.046 Uiso 1 1 calc R U . . .
H70B H 0.5664 0.7488 0.9388 0.046 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 O1 C27 116.3(4) . . ?
C24 O2 C32 118.3(3) . . ?
C25 O3 C33 114.9(3) . . ?
C39 O4 C38 115.5(3) . . ?
C40 O5 C65 116.6(3) . . ?
C41 O6 C70 119.7(4) . . ?
C2 C1 C9 123.8(4) . . ?
C2 C1 C15 123.4(4) . . ?
C9 C1 C15 112.8(4) . . ?
C1 C2 C3 122.9(4) . . ?
C1 C2 C21 121.4(4) . . ?
C3 C2 C21 115.7(4) . . ?
C8 C3 C4 118.2(4) . . ?
C8 C3 C2 123.3(4) . . ?
C4 C3 C2 118.5(4) . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 120.3(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 119.9(5) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 120.4(5) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C3 120.9(5) . . ?
C7 C8 H8 119.6 . . ?
C3 C8 H8 119.6 . . ?
C10 C9 C14 118.5(4) . . ?
C10 C9 C1 122.9(4) . . ?
C14 C9 C1 118.6(4) . . ?
C9 C10 C11 120.0(5) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.6(5) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.1(5) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 119.9(5) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C9 120.8(5) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
C20 C15 C16 118.5(4) . . ?
C20 C15 C1 123.1(4) . . ?
C16 C15 C1 118.4(4) . . ?
C15 C16 C17 119.8(5) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.3(5) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.7(5) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 119.2(5) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C15 C20 C19 121.5(5) . . ?
C15 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C26 C21 C22 119.1(4) . . ?
C26 C21 C2 120.8(4) . . ?
C22 C21 C2 119.9(4) . . ?
C23 C22 C21 119.7(4) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 121.2(4) . . ?
C22 C23 O1 120.9(4) . . ?
C24 C23 O1 117.6(4) . . ?
O2 C24 C23 115.9(4) . . ?
O2 C24 C25 124.7(4) . . ?
C23 C24 C25 119.2(4) . . ?
O3 C25 C26 123.3(4) . . ?
O3 C25 C24 117.6(4) . . ?
C26 C25 C24 119.2(4) . . ?
C21 C26 C25 121.5(4) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
O1 C27 C28 114.6(4) . . ?
O1 C27 H27A 108.6 . . ?
C28 C27 H27A 108.6 . . ?
O1 C27 H27B 108.6 . . ?
C28 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
F2 C28 F1 104.5(4) . . ?
F2 C28 C27 109.6(4) . . ?
F1 C28 C27 107.1(5) . . ?
F2 C28 C29 109.2(5) . . ?
F1 C28 C29 107.2(4) . . ?
C27 C28 C29 118.3(5) . . ?
F3 C29 F4 105.3(4) . . ?
F3 C29 C28 107.7(4) . . ?
F4 C29 C28 109.5(4) . . ?
F3 C29 C30 107.7(4) . . ?
F4 C29 C30 108.8(4) . . ?
C28 C29 C30 117.3(5) . . ?
F5 C30 F6 106.3(4) . . ?
F5 C30 C31 109.3(5) . . ?
F6 C30 C31 105.5(5) . . ?
F5 C30 C29 108.7(5) . . ?
F6 C30 C29 106.3(4) . . ?
C31 C30 C29 120.0(4) . . ?
F8 C31 F7 106.3(4) . . ?
F8 C31 C32 110.3(4) . . ?
F7 C31 C32 107.0(4) . . ?
F8 C31 C30 106.9(4) . . ?
F7 C31 C30 105.0(4) . . ?
C32 C31 C30 120.5(4) . . ?
O2 C32 C31 106.2(4) . . ?
O2 C32 H32A 110.5 . . ?
C31 C32 H32A 110.5 . . ?
O2 C32 H32B 110.5 . . ?
C31 C32 H32B 110.5 . . ?
H32A C32 H32B 108.7 . . ?
O3 C33 C34 108.1(3) . . ?
O3 C33 H33A 110.1 . . ?
C34 C33 H33A 110.1 . . ?
O3 C33 H33B 110.1 . . ?
C34 C33 H33B 110.1 . . ?
H33A C33 H33B 108.4 . . ?
F10 C34 F9 105.7(4) . . ?
F10 C34 C33 110.9(4) . . ?
F9 C34 C33 110.7(4) . . ?
F10 C34 C35 108.8(3) . . ?
F9 C34 C35 108.5(3) . . ?
C33 C34 C35 112.0(4) . . ?
F12 C35 F11 107.5(4) . . ?
F12 C35 C36 108.3(4) . . ?
F11 C35 C36 108.4(4) . . ?
F12 C35 C34 107.4(3) . . ?
F11 C35 C34 107.4(3) . . ?
C36 C35 C34 117.5(3) . . ?
F14 C36 F13 107.6(4) . . ?
F14 C36 C35 108.9(3) . . ?
F13 C36 C35 108.0(4) . . ?
F14 C36 C37 107.7(4) . . ?
F13 C36 C37 107.1(4) . . ?
C35 C36 C37 117.2(3) . . ?
F16 C37 F15 105.9(4) . . ?
F16 C37 C38 110.8(4) . . ?
F15 C37 C38 110.2(4) . . ?
F16 C37 C36 108.5(4) . . ?
F15 C37 C36 108.2(3) . . ?
C38 C37 C36 113.0(4) . . ?
O4 C38 C37 106.4(3) . . ?
O4 C38 H38A 110.5 . . ?
C37 C38 H38A 110.5 . . ?
O4 C38 H38B 110.5 . . ?
C37 C38 H38B 110.5 . . ?
H38A C38 H38B 108.6 . . ?
O4 C39 C44 123.8(4) . . ?
O4 C39 C40 116.0(4) . . ?
C44 C39 C40 120.2(4) . . ?
O5 C40 C41 121.2(4) . . ?
O5 C40 C39 120.7(4) . . ?
C41 C40 C39 118.0(4) . . ?
C42 C41 O6 125.1(4) . . ?
C42 C41 C40 122.5(4) . . ?
O6 C41 C40 112.4(4) . . ?
C41 C42 C43 119.8(4) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C44 117.6(4) . . ?
C42 C43 C45 120.6(4) . . ?
C44 C43 C45 121.6(4) . . ?
C39 C44 C43 121.7(4) . . ?
C39 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
C46 C45 C43 124.1(4) . . ?
C46 C45 C59 120.1(4) . . ?
C43 C45 C59 115.7(4) . . ?
C45 C46 C53 123.3(4) . . ?
C45 C46 C47 124.2(4) . . ?
C53 C46 C47 112.4(4) . . ?
C52 C47 C48 118.5(4) . . ?
C52 C47 C46 119.9(4) . . ?
C48 C47 C46 121.6(4) . . ?
C47 C48 C49 120.2(4) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C50 C49 C48 120.3(5) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C51 C50 C49 119.8(5) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C50 C51 C52 120.4(5) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C51 C52 C47 120.9(5) . . ?
C51 C52 H52 119.6 . . ?
C47 C52 H52 119.6 . . ?
C58 C53 C54 117.3(4) . . ?
C58 C53 C46 122.3(4) . . ?
C54 C53 C46 120.2(4) . . ?
C55 C54 C53 121.1(5) . . ?
C55 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C56 C55 C54 120.2(5) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C57 C56 C55 119.7(5) . . ?
C57 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C56 C57 C58 120.3(5) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C57 C58 C53 121.3(5) . . ?
C57 C58 H58 119.4 . . ?
C53 C58 H58 119.4 . . ?
C60 C59 C64 118.8(4) . . ?
C60 C59 C45 121.3(4) . . ?
C64 C59 C45 119.9(4) . . ?
C59 C60 C61 120.4(5) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 H60 119.8 . . ?
C62 C61 C60 120.0(5) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C63 120.1(5) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 119.9(5) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C63 C64 C59 120.7(5) . . ?
C63 C64 H64 119.7 . . ?
C59 C64 H64 119.7 . . ?
O5 C65 C66 110.8(3) . . ?
O5 C65 H65A 109.5 . . ?
C66 C65 H65A 109.5 . . ?
O5 C65 H65B 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?
F17 C66 F18 106.8(4) . . ?
F17 C66 C65 108.9(4) . . ?
F18 C66 C65 107.6(4) . . ?
F17 C66 C67 104.9(4) . . ?
F18 C66 C67 105.1(4) . . ?
C65 C66 C67 122.6(4) . . ?
F20 C67 F19 106.0(4) . . ?
F20 C67 C68 112.1(4) . . ?
F19 C67 C68 107.7(4) . . ?
F20 C67 C66 108.7(4) . . ?
F19 C67 C66 105.0(4) . . ?
C68 C67 C66 116.6(4) . . ?
F21 C68 F22 106.3(4) . . ?
F21 C68 C69 106.6(4) . . ?
F22 C68 C69 106.8(4) . . ?
F21 C68 C67 107.6(4) . . ?
F22 C68 C67 109.6(4) . . ?
C69 C68 C67 119.3(4) . . ?
F23 C69 F24 106.7(4) . . ?
F23 C69 C70 111.8(4) . . ?
F24 C69 C70 108.0(4) . . ?
F23 C69 C68 108.0(4) . . ?
F24 C69 C68 106.5(4) . . ?
C70 C69 C68 115.4(4) . . ?
O6 C70 C69 105.1(4) . . ?
O6 C70 H70A 110.7 . . ?
C69 C70 H70A 110.7 . . ?
O6 C70 H70B 110.7 . . ?
C69 C70 H70B 110.7 . . ?
H70A C70 H70B 108.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C28 1.371(6) . ?
F2 C28 1.370(6) . ?
F3 C29 1.350(6) . ?
F4 C29 1.352(6) . ?
F5 C30 1.340(6) . ?
F6 C30 1.356(6) . ?
F7 C31 1.363(6) . ?
F8 C31 1.347(6) . ?
F9 C34 1.357(5) . ?
F10 C34 1.347(5) . ?
F11 C35 1.343(5) . ?
F12 C35 1.342(5) . ?
F13 C36 1.352(5) . ?
F14 C36 1.343(5) . ?
F15 C37 1.347(5) . ?
F16 C37 1.345(5) . ?
F17 C66 1.353(5) . ?
F18 C66 1.360(5) . ?
F19 C67 1.356(5) . ?
F20 C67 1.338(5) . ?
F21 C68 1.353(5) . ?
F22 C68 1.354(5) . ?
F23 C69 1.350(6) . ?
F24 C69 1.356(6) . ?
O1 C23 1.393(5) . ?
O1 C27 1.412(6) . ?
O2 C24 1.377(5) . ?
O2 C32 1.415(5) . ?
O3 C25 1.380(5) . ?
O3 C33 1.415(5) . ?
O4 C39 1.374(5) . ?
O4 C38 1.417(5) . ?
O5 C40 1.382(5) . ?
O5 C65 1.416(5) . ?
O6 C41 1.385(5) . ?
O6 C70 1.398(6) . ?
C1 C2 1.344(6) . ?
C1 C9 1.503(6) . ?
C1 C15 1.513(6) . ?
C2 C3 1.491(6) . ?
C2 C21 1.495(6) . ?
C3 C8 1.390(6) . ?
C3 C4 1.402(6) . ?
C4 C5 1.394(7) . ?
C4 H4 0.9400 . ?
C5 C6 1.368(7) . ?
C5 H5 0.9400 . ?
C6 C7 1.380(7) . ?
C6 H6 0.9400 . ?
C7 C8 1.378(7) . ?
C7 H7 0.9400 . ?
C8 H8 0.9400 . ?
C9 C10 1.383(7) . ?
C9 C14 1.401(7) . ?
C10 C11 1.395(7) . ?
C10 H10 0.9400 . ?
C11 C12 1.364(8) . ?
C11 H11 0.9400 . ?
C12 C13 1.378(8) . ?
C12 H12 0.9400 . ?
C13 C14 1.376(7) . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
C15 C20 1.379(7) . ?
C15 C16 1.390(7) . ?
C16 C17 1.401(8) . ?
C16 H16 0.9400 . ?
C17 C18 1.357(8) . ?
C17 H17 0.9400 . ?
C18 C19 1.374(8) . ?
C18 H18 0.9400 . ?
C19 C20 1.387(7) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 C26 1.384(6) . ?
C21 C22 1.390(6) . ?
C22 C23 1.383(6) . ?
C22 H22 0.9400 . ?
C23 C24 1.392(6) . ?
C24 C25 1.393(6) . ?
C25 C26 1.391(6) . ?
C26 H26 0.9400 . ?
C27 C28 1.506(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 C29 1.552(8) . ?
C29 C30 1.556(9) . ?
C30 C31 1.546(8) . ?
C31 C32 1.500(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 C34 1.501(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 C35 1.540(6) . ?
C35 C36 1.538(6) . ?
C36 C37 1.540(6) . ?
C37 C38 1.503(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C39 C44 1.378(6) . ?
C39 C40 1.390(6) . ?
C40 C41 1.385(6) . ?
C41 C42 1.381(6) . ?
C42 C43 1.397(6) . ?
C42 H42 0.9400 . ?
C43 C44 1.407(6) . ?
C43 C45 1.503(6) . ?
C44 H44 0.9400 . ?
C45 C46 1.355(6) . ?
C45 C59 1.505(6) . ?
C46 C53 1.497(6) . ?
C46 C47 1.499(6) . ?
C47 C52 1.389(6) . ?
C47 C48 1.394(6) . ?
C48 C49 1.395(6) . ?
C48 H48 0.9400 . ?
C49 C50 1.377(7) . ?
C49 H49 0.9400 . ?
C50 C51 1.375(8) . ?
C50 H50 0.9400 . ?
C51 C52 1.382(7) . ?
C51 H51 0.9400 . ?
C52 H52 0.9400 . ?
C53 C58 1.388(6) . ?
C53 C54 1.389(6) . ?
C54 C55 1.380(7) . ?
C54 H54 0.9400 . ?
C55 C56 1.369(8) . ?
C55 H55 0.9400 . ?
C56 C57 1.367(8) . ?
C56 H56 0.9400 . ?
C57 C58 1.377(7) . ?
C57 H57 0.9400 . ?
C58 H58 0.9400 . ?
C59 C60 1.385(6) . ?
C59 C64 1.393(6) . ?
C60 C61 1.388(7) . ?
C60 H60 0.9400 . ?
C61 C62 1.377(8) . ?
C61 H61 0.9400 . ?
C62 C63 1.385(8) . ?
C62 H62 0.9400 . ?
C63 C64 1.377(7) . ?
C63 H63 0.9400 . ?
C64 H64 0.9400 . ?
C65 C66 1.513(6) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C66 C67 1.570(7) . ?
C67 C68 1.566(7) . ?
C68 C69 1.550(7) . ?
C69 C70 1.512(7) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C1 C2 C3 2.8(7) . . . . ?
C15 C1 C2 C3 -179.2(4) . . . . ?
C9 C1 C2 C21 -175.8(4) . . . . ?
C15 C1 C2 C21 2.2(7) . . . . ?
C1 C2 C3 C8 48.3(6) . . . . ?
C21 C2 C3 C8 -133.0(4) . . . . ?
C1 C2 C3 C4 -130.4(5) . . . . ?
C21 C2 C3 C4 48.3(5) . . . . ?
C8 C3 C4 C5 -2.1(7) . . . . ?
C2 C3 C4 C5 176.7(4) . . . . ?
C3 C4 C5 C6 -0.3(8) . . . . ?
C4 C5 C6 C7 1.8(8) . . . . ?
C5 C6 C7 C8 -0.9(8) . . . . ?
C6 C7 C8 C3 -1.5(7) . . . . ?
C4 C3 C8 C7 3.0(7) . . . . ?
C2 C3 C8 C7 -175.7(4) . . . . ?
C2 C1 C9 C10 50.2(7) . . . . ?
C15 C1 C9 C10 -128.0(5) . . . . ?
C2 C1 C9 C14 -132.3(5) . . . . ?
C15 C1 C9 C14 49.5(6) . . . . ?
C14 C9 C10 C11 -1.1(7) . . . . ?
C1 C9 C10 C11 176.4(4) . . . . ?
C9 C10 C11 C12 -0.4(7) . . . . ?
C10 C11 C12 C13 2.0(8) . . . . ?
C11 C12 C13 C14 -2.0(8) . . . . ?
C12 C13 C14 C9 0.4(8) . . . . ?
C10 C9 C14 C13 1.1(8) . . . . ?
C1 C9 C14 C13 -176.5(5) . . . . ?
C2 C1 C15 C20 52.3(6) . . . . ?
C9 C1 C15 C20 -129.4(4) . . . . ?
C2 C1 C15 C16 -128.6(5) . . . . ?
C9 C1 C15 C16 49.7(6) . . . . ?
C20 C15 C16 C17 -2.0(7) . . . . ?
C1 C15 C16 C17 178.8(5) . . . . ?
C15 C16 C17 C18 2.1(8) . . . . ?
C16 C17 C18 C19 -0.6(9) . . . . ?
C17 C18 C19 C20 -0.9(8) . . . . ?
C16 C15 C20 C19 0.5(7) . . . . ?
C1 C15 C20 C19 179.6(4) . . . . ?
C18 C19 C20 C15 1.0(7) . . . . ?
C1 C2 C21 C26 47.0(6) . . . . ?
C3 C2 C21 C26 -131.7(4) . . . . ?
C1 C2 C21 C22 -129.5(5) . . . . ?
C3 C2 C21 C22 51.7(6) . . . . ?
C26 C21 C22 C23 -1.7(6) . . . . ?
C2 C21 C22 C23 174.9(4) . . . . ?
C21 C22 C23 C24 -0.1(7) . . . . ?
C21 C22 C23 O1 -174.1(4) . . . . ?
C27 O1 C23 C22 -86.4(5) . . . . ?
C27 O1 C23 C24 99.5(5) . . . . ?
C32 O2 C24 C23 -141.5(4) . . . . ?
C32 O2 C24 C25 43.3(6) . . . . ?
C22 C23 C24 O2 -175.3(4) . . . . ?
O1 C23 C24 O2 -1.2(6) . . . . ?
C22 C23 C24 C25 0.2(6) . . . . ?
O1 C23 C24 C25 174.4(4) . . . . ?
C33 O3 C25 C26 -36.7(5) . . . . ?
C33 O3 C25 C24 142.8(4) . . . . ?
O2 C24 C25 O3 -3.0(6) . . . . ?
C23 C24 C25 O3 -178.1(4) . . . . ?
O2 C24 C25 C26 176.6(4) . . . . ?
C23 C24 C25 C26 1.4(6) . . . . ?
C22 C21 C26 C25 3.4(6) . . . . ?
C2 C21 C26 C25 -173.1(4) . . . . ?
O3 C25 C26 C21 176.2(4) . . . . ?
C24 C25 C26 C21 -3.3(6) . . . . ?
C23 O1 C27 C28 -75.6(5) . . . . ?
O1 C27 C28 F2 61.8(6) . . . . ?
O1 C27 C28 F1 174.7(4) . . . . ?
O1 C27 C28 C29 -64.2(6) . . . . ?
F2 C28 C29 F3 137.0(4) . . . . ?
F1 C28 C29 F3 24.3(6) . . . . ?
C27 C28 C29 F3 -96.8(5) . . . . ?
F2 C28 C29 F4 -109.1(5) . . . . ?
F1 C28 C29 F4 138.3(5) . . . . ?
C27 C28 C29 F4 17.2(6) . . . . ?
F2 C28 C29 C30 15.4(6) . . . . ?
F1 C28 C29 C30 -97.2(5) . . . . ?
C27 C28 C29 C30 141.7(5) . . . . ?
F3 C29 C30 F5 -78.8(5) . . . . ?
F4 C29 C30 F5 167.6(4) . . . . ?
C28 C29 C30 F5 42.7(6) . . . . ?
F3 C29 C30 F6 35.3(5) . . . . ?
F4 C29 C30 F6 -78.4(5) . . . . ?
C28 C29 C30 F6 156.8(4) . . . . ?
F3 C29 C30 C31 154.6(4) . . . . ?
F4 C29 C30 C31 40.9(6) . . . . ?
C28 C29 C30 C31 -83.9(6) . . . . ?
F5 C30 C31 F8 165.2(4) . . . . ?
F6 C30 C31 F8 51.3(5) . . . . ?
C29 C30 C31 F8 -68.4(5) . . . . ?
F5 C30 C31 F7 52.6(5) . . . . ?
F6 C30 C31 F7 -61.3(5) . . . . ?
C29 C30 C31 F7 179.0(4) . . . . ?
F5 C30 C31 C32 -67.9(6) . . . . ?
F6 C30 C31 C32 178.2(4) . . . . ?
C29 C30 C31 C32 58.5(6) . . . . ?
C24 O2 C32 C31 157.0(4) . . . . ?
F8 C31 C32 O2 56.2(5) . . . . ?
F7 C31 C32 O2 171.4(4) . . . . ?
C30 C31 C32 O2 -69.0(5) . . . . ?
C25 O3 C33 C34 -167.1(3) . . . . ?
O3 C33 C34 F10 48.2(5) . . . . ?
O3 C33 C34 F9 -68.7(5) . . . . ?
O3 C33 C34 C35 170.0(4) . . . . ?
F10 C34 C35 F12 55.4(4) . . . . ?
F9 C34 C35 F12 169.9(4) . . . . ?
C33 C34 C35 F12 -67.5(5) . . . . ?
F10 C34 C35 F11 170.8(4) . . . . ?
F9 C34 C35 F11 -74.7(4) . . . . ?
C33 C34 C35 F11 47.8(5) . . . . ?
F10 C34 C35 C36 -66.8(5) . . . . ?
F9 C34 C35 C36 47.7(5) . . . . ?
C33 C34 C35 C36 170.3(4) . . . . ?
F12 C35 C36 F14 -72.0(4) . . . . ?
F11 C35 C36 F14 171.7(4) . . . . ?
C34 C35 C36 F14 49.8(5) . . . . ?
F12 C35 C36 F13 171.5(4) . . . . ?
F11 C35 C36 F13 55.2(4) . . . . ?
C34 C35 C36 F13 -66.7(5) . . . . ?
F12 C35 C36 C37 50.6(5) . . . . ?
F11 C35 C36 C37 -65.7(5) . . . . ?
C34 C35 C36 C37 172.3(4) . . . . ?
F14 C36 C37 F16 58.3(4) . . . . ?
F13 C36 C37 F16 173.8(4) . . . . ?
C35 C36 C37 F16 -64.8(5) . . . . ?
F14 C36 C37 F15 172.8(4) . . . . ?
F13 C36 C37 F15 -71.8(4) . . . . ?
C35 C36 C37 F15 49.7(5) . . . . ?
F14 C36 C37 C38 -65.0(5) . . . . ?
F13 C36 C37 C38 50.5(5) . . . . ?
C35 C36 C37 C38 171.9(4) . . . . ?
C39 O4 C38 C37 -163.9(4) . . . . ?
F16 C37 C38 O4 59.5(5) . . . . ?
F15 C37 C38 O4 -57.4(5) . . . . ?
C36 C37 C38 O4 -178.5(4) . . . . ?
C38 O4 C39 C44 -29.1(6) . . . . ?
C38 O4 C39 C40 152.8(4) . . . . ?
C65 O5 C40 C41 66.9(5) . . . . ?
C65 O5 C40 C39 -117.1(4) . . . . ?
O4 C39 C40 O5 5.9(6) . . . . ?
C44 C39 C40 O5 -172.4(4) . . . . ?
O4 C39 C40 C41 -178.0(4) . . . . ?
C44 C39 C40 C41 3.8(6) . . . . ?
C70 O6 C41 C42 24.1(7) . . . . ?
C70 O6 C41 C40 -158.0(4) . . . . ?
O5 C40 C41 C42 176.5(4) . . . . ?
C39 C40 C41 C42 0.3(6) . . . . ?
O5 C40 C41 O6 -1.5(6) . . . . ?
C39 C40 C41 O6 -177.7(4) . . . . ?
O6 C41 C42 C43 174.8(4) . . . . ?
C40 C41 C42 C43 -3.0(7) . . . . ?
C41 C42 C43 C44 1.4(6) . . . . ?
C41 C42 C43 C45 -174.2(4) . . . . ?
O4 C39 C44 C43 176.5(4) . . . . ?
C40 C39 C44 C43 -5.4(6) . . . . ?
C42 C43 C44 C39 2.7(6) . . . . ?
C45 C43 C44 C39 178.3(4) . . . . ?
C42 C43 C45 C46 -151.1(4) . . . . ?
C44 C43 C45 C46 33.4(7) . . . . ?
C42 C43 C45 C59 31.8(6) . . . . ?
C44 C43 C45 C59 -143.7(4) . . . . ?
C43 C45 C46 C53 -167.9(4) . . . . ?
C59 C45 C46 C53 9.1(6) . . . . ?
C43 C45 C46 C47 8.2(7) . . . . ?
C59 C45 C46 C47 -174.8(4) . . . . ?
C45 C46 C47 C52 -126.4(5) . . . . ?
C53 C46 C47 C52 50.1(6) . . . . ?
C45 C46 C47 C48 54.4(6) . . . . ?
C53 C46 C47 C48 -129.2(4) . . . . ?
C52 C47 C48 C49 1.9(7) . . . . ?
C46 C47 C48 C49 -178.9(4) . . . . ?
C47 C48 C49 C50 -0.5(7) . . . . ?
C48 C49 C50 C51 -0.4(8) . . . . ?
C49 C50 C51 C52 -0.1(9) . . . . ?
C50 C51 C52 C47 1.6(8) . . . . ?
C48 C47 C52 C51 -2.5(7) . . . . ?
C46 C47 C52 C51 178.3(5) . . . . ?
C45 C46 C53 C58 51.3(6) . . . . ?
C47 C46 C53 C58 -125.1(5) . . . . ?
C45 C46 C53 C54 -132.7(5) . . . . ?
C47 C46 C53 C54 50.8(6) . . . . ?
C58 C53 C54 C55 0.3(7) . . . . ?
C46 C53 C54 C55 -175.8(5) . . . . ?
C53 C54 C55 C56 1.0(8) . . . . ?
C54 C55 C56 C57 -1.6(8) . . . . ?
C55 C56 C57 C58 0.9(8) . . . . ?
C56 C57 C58 C53 0.5(8) . . . . ?
C54 C53 C58 C57 -1.1(7) . . . . ?
C46 C53 C58 C57 175.0(4) . . . . ?
C46 C45 C59 C60 47.7(6) . . . . ?
C43 C45 C59 C60 -135.0(4) . . . . ?
C46 C45 C59 C64 -130.1(5) . . . . ?
C43 C45 C59 C64 47.2(6) . . . . ?
C64 C59 C60 C61 3.5(7) . . . . ?
C45 C59 C60 C61 -174.3(4) . . . . ?
C59 C60 C61 C62 -0.6(8) . . . . ?
C60 C61 C62 C63 -1.6(8) . . . . ?
C61 C62 C63 C64 0.9(8) . . . . ?
C62 C63 C64 C59 2.2(8) . . . . ?
C60 C59 C64 C63 -4.3(7) . . . . ?
C45 C59 C64 C63 173.5(4) . . . . ?
C40 O5 C65 C66 -135.5(4) . . . . ?
O5 C65 C66 F17 -50.7(5) . . . . ?
O5 C65 C66 F18 -166.1(3) . . . . ?
O5 C65 C66 C67 72.1(5) . . . . ?
F17 C66 C67 F20 55.3(4) . . . . ?
F18 C66 C67 F20 167.8(3) . . . . ?
C65 C66 C67 F20 -69.3(5) . . . . ?
F17 C66 C67 F19 -57.7(4) . . . . ?
F18 C66 C67 F19 54.8(4) . . . . ?
C65 C66 C67 F19 177.7(4) . . . . ?
F17 C66 C67 C68 -176.8(4) . . . . ?
F18 C66 C67 C68 -64.4(5) . . . . ?
C65 C66 C67 C68 58.6(6) . . . . ?
F20 C67 C68 F21 -115.9(4) . . . . ?
F19 C67 C68 F21 0.3(5) . . . . ?
C66 C67 C68 F21 117.9(4) . . . . ?
F20 C67 C68 F22 129.0(4) . . . . ?
F19 C67 C68 F22 -114.8(4) . . . . ?
C66 C67 C68 F22 2.8(5) . . . . ?
F20 C67 C68 C69 5.5(6) . . . . ?
F19 C67 C68 C69 121.7(4) . . . . ?
C66 C67 C68 C69 -120.7(4) . . . . ?
F21 C68 C69 F23 71.9(4) . . . . ?
F22 C68 C69 F23 -174.8(3) . . . . ?
C67 C68 C69 F23 -49.9(5) . . . . ?
F21 C68 C69 F24 -42.3(5) . . . . ?
F22 C68 C69 F24 71.0(5) . . . . ?
C67 C68 C69 F24 -164.2(4) . . . . ?
F21 C68 C69 C70 -162.2(4) . . . . ?
F22 C68 C69 C70 -48.9(5) . . . . ?
C67 C68 C69 C70 76.0(6) . . . . ?
C41 O6 C70 C69 174.6(4) . . . . ?
F23 C69 C70 O6 80.6(5) . . . . ?
F24 C69 C70 O6 -162.4(4) . . . . ?
C68 C69 C70 O6 -43.4(6) . . . . ?
